2-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C18H26N6 — CID 45219170

IUPAC2-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1nn(C)c(C)c1-c1ccnc(N2CCCN3CCCC3C2)n1
InChIInChI=1S/C18H26N6/c1-13-17(14(2)22(3)21-13)16-7-8-19-18(20-16)24-11-5-10-23-9-4-6-15(23)12-24/h7-8,15H,4-6,9-12H2,1-3H3
InChIKeyWFTOCWYHAXCRTH-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.17
Rot. Bonds2

About 2-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 45219170) has the molecular formula C18H26N6 and a molecular weight of 326.45 g/mol. Its IUPAC name is 2-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID45219170
Molecular FormulaC18H26N6
Molecular Weight326.45 g/mol
Exact Mass326.22
IUPAC Name2-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1nn(C)c(C)c1-c1ccnc(N2CCCN3CCCC3C2)n1
InChIInChI=1S/C18H26N6/c1-13-17(14(2)22(3)21-13)16-7-8-19-18(20-16)24-11-5-10-23-9-4-6-15(23)12-24/h7-8,15H,4-6,9-12H2,1-3H3
InChIKeyWFTOCWYHAXCRTH-UHFFFAOYSA-N
XLogP2.17
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 45219170) is 2-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is Cc1nn(C)c(C)c1-c1ccnc(N2CCCN3CCCC3C2)n1.
What is the InChIKey of 2-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is WFTOCWYHAXCRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6/c1-13-17(14(2)22(3)21-13)16-7-8-19-18(20-16)24-11-5-10-23-9-4-6-15(23)12-24/h7-8,15H,4-6,9-12H2,1-3H3.
What are the key properties of 2-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 326.45 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 45219170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).